N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 419576
• 分子式: C24H23FN4O2
• 平均质量: 418.4634232
• 单一同位素质量: 418.18050422
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1nc(c2c(n1)c(ccc2)C)NCc1c(F)cccc1
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1nc(NCc2ccccc2F)c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C24H23FN4O2/c1-14-7-6-9-18-22(14)28-21(13-27-24(30)19-11-15(2)31-16(19)3)29-23(18)26-12-17-8-4-5-10-20(17)25/h4-11H,12-13H2,1-3H3,(H,27,30)(H,26,28,29)
• InChIKey: JUBOWEFXMJMTMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[(4-{[(2-fluorophenyl)methyl]amino}-8-methylquinazolin-2-yl)methyl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-({4-[(2-fluorobenzyl)amino]-8-methyl-2-quinazolinyl}methyl)-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.349817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.677473
• LogD (pH = 7.4): 4.688669
• Log P: 4.6888137
• 摩尔折射率: 120.0892 cm^3
• 极化性: 44.6981 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.49
• LOG S: -7.45
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6